USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 418 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 ASN : amide:sc= -0.219 K(o=0.32,f=-6.6!) USER MOD Set 1.2: A 29 GLN : amide:sc= 0.535 K(o=0.32,f=-6.1!) USER MOD Single : A 1 ASP N :NH3+ -115:sc= 0.0147 (180deg=-0.0191) USER MOD Single : A 8 TYR OH : rot 180:sc= -0.15 USER MOD Single : A 9 THR OG1 : rot -64:sc= 1.2 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot -2:sc= 1.06 USER MOD Single : A 24 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0348) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= -1.33 USER MOD Single : A 39 LYS NZ :NH3+ -139:sc= 1.28 (180deg=-2.07!) USER MOD Single : A 41 ASN :FLIP amide:sc= -1.73 F(o=-4.9!,f=-1.7) USER MOD Single : A 42 ASN :FLIP amide:sc= -3.72 F(o=-4.5!,f=-3.7) USER MOD Single : A 44 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0265) USER MOD Single : A 45 SER OG : rot 180:sc= -0.01 USER MOD Single : A 50 MET CE :methyl -177:sc= -0.0718 (180deg=-0.119) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.530 15.814 3.913 1.00 0.00 N ATOM 2 CA ASP A 1 -6.961 14.423 3.610 1.00 0.00 C ATOM 3 C ASP A 1 -5.859 13.649 2.894 1.00 0.00 C ATOM 4 O ASP A 1 -5.061 14.233 2.155 1.00 0.00 O ATOM 5 CB ASP A 1 -8.224 14.470 2.740 1.00 0.00 C ATOM 6 CG ASP A 1 -9.427 15.040 3.472 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.840 14.446 4.490 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.955 16.079 3.025 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.477 15.944 4.943 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.594 15.987 3.494 1.00 0.00 H new ATOM 0 H3 ASP A 1 -7.217 16.485 3.514 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.174 13.908 4.547 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -8.026 15.072 1.854 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -8.459 13.463 2.395 1.00 0.00 H new ATOM 15 N PHE A 2 -5.828 12.332 3.121 1.00 0.00 N ATOM 16 CA PHE A 2 -4.827 11.454 2.505 1.00 0.00 C ATOM 17 C PHE A 2 -5.420 10.625 1.359 1.00 0.00 C ATOM 18 O PHE A 2 -4.709 10.283 0.410 1.00 0.00 O ATOM 19 CB PHE A 2 -4.164 10.536 3.558 1.00 0.00 C ATOM 20 CG PHE A 2 -5.106 9.873 4.546 1.00 0.00 C ATOM 21 CD1 PHE A 2 -6.052 8.941 4.134 1.00 0.00 C ATOM 22 CD2 PHE A 2 -5.026 10.182 5.893 1.00 0.00 C ATOM 23 CE1 PHE A 2 -6.898 8.341 5.047 1.00 0.00 C ATOM 24 CE2 PHE A 2 -5.868 9.584 6.810 1.00 0.00 C ATOM 25 CZ PHE A 2 -6.807 8.662 6.386 1.00 0.00 C ATOM 0 H PHE A 2 -6.488 11.848 3.730 1.00 0.00 H new ATOM 0 HA PHE A 2 -4.057 12.098 2.080 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.610 9.757 3.035 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -3.436 11.124 4.118 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -6.126 8.683 3.088 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.295 10.901 6.232 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -7.630 7.621 4.713 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -5.793 9.836 7.857 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.468 8.194 7.101 1.00 0.00 H new ATOM 35 N CYS A 3 -6.722 10.313 1.452 1.00 0.00 N ATOM 36 CA CYS A 3 -7.418 9.529 0.423 1.00 0.00 C ATOM 37 C CYS A 3 -7.887 10.405 -0.741 1.00 0.00 C ATOM 38 O CYS A 3 -7.860 9.973 -1.896 1.00 0.00 O ATOM 39 CB CYS A 3 -8.603 8.778 1.032 1.00 0.00 C ATOM 40 SG CYS A 3 -8.244 7.033 1.443 1.00 0.00 S ATOM 0 H CYS A 3 -7.315 10.594 2.233 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.705 8.807 0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.922 9.296 1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.439 8.812 0.334 1.00 0.00 H new ATOM 45 N LEU A 4 -8.301 11.641 -0.430 1.00 0.00 N ATOM 46 CA LEU A 4 -8.760 12.598 -1.449 1.00 0.00 C ATOM 47 C LEU A 4 -7.579 13.283 -2.152 1.00 0.00 C ATOM 48 O LEU A 4 -7.764 13.992 -3.146 1.00 0.00 O ATOM 49 CB LEU A 4 -9.690 13.660 -0.815 1.00 0.00 C ATOM 50 CG LEU A 4 -11.165 13.256 -0.546 1.00 0.00 C ATOM 51 CD1 LEU A 4 -11.904 12.927 -1.842 1.00 0.00 C ATOM 52 CD2 LEU A 4 -11.269 12.091 0.436 1.00 0.00 C ATOM 0 H LEU A 4 -8.328 12.004 0.523 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.318 12.037 -2.199 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.249 13.970 0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.695 14.534 -1.466 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.645 14.122 -0.090 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -12.933 12.649 -1.614 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.901 13.800 -2.495 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.407 12.097 -2.344 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.318 11.842 0.595 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.748 11.224 0.029 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.815 12.374 1.386 1.00 0.00 H new ATOM 64 N GLU A 5 -6.368 13.045 -1.630 1.00 0.00 N ATOM 65 CA GLU A 5 -5.139 13.610 -2.191 1.00 0.00 C ATOM 66 C GLU A 5 -4.267 12.499 -2.798 1.00 0.00 C ATOM 67 O GLU A 5 -4.389 11.338 -2.392 1.00 0.00 O ATOM 68 CB GLU A 5 -4.348 14.368 -1.110 1.00 0.00 C ATOM 69 CG GLU A 5 -5.031 15.635 -0.589 1.00 0.00 C ATOM 70 CD GLU A 5 -5.047 16.775 -1.598 1.00 0.00 C ATOM 71 OE1 GLU A 5 -3.955 17.242 -1.988 1.00 0.00 O ATOM 72 OE2 GLU A 5 -6.153 17.196 -1.998 1.00 0.00 O ATOM 0 H GLU A 5 -6.216 12.457 -0.810 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.415 14.312 -2.978 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.170 13.696 -0.271 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.372 14.638 -1.515 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.056 15.396 -0.307 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.521 15.968 0.315 1.00 0.00 H new ATOM 79 N PRO A 6 -3.372 12.820 -3.786 1.00 0.00 N ATOM 80 CA PRO A 6 -2.498 11.812 -4.434 1.00 0.00 C ATOM 81 C PRO A 6 -1.529 11.119 -3.452 1.00 0.00 C ATOM 82 O PRO A 6 -1.019 11.767 -2.534 1.00 0.00 O ATOM 83 CB PRO A 6 -1.711 12.622 -5.476 1.00 0.00 C ATOM 84 CG PRO A 6 -1.816 14.043 -5.039 1.00 0.00 C ATOM 85 CD PRO A 6 -3.148 14.170 -4.360 1.00 0.00 C ATOM 0 HA PRO A 6 -3.088 10.999 -4.857 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.670 12.301 -5.518 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.127 12.487 -6.474 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.005 14.303 -4.359 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.746 14.719 -5.891 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.133 14.938 -3.587 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.934 14.442 -5.065 1.00 0.00 H new ATOM 93 N PRO A 7 -1.261 9.785 -3.629 1.00 0.00 N ATOM 94 CA PRO A 7 -0.354 9.009 -2.751 1.00 0.00 C ATOM 95 C PRO A 7 1.091 9.529 -2.755 1.00 0.00 C ATOM 96 O PRO A 7 1.468 10.321 -3.626 1.00 0.00 O ATOM 97 CB PRO A 7 -0.434 7.597 -3.352 1.00 0.00 C ATOM 98 CG PRO A 7 -0.814 7.814 -4.764 1.00 0.00 C ATOM 99 CD PRO A 7 -1.820 8.910 -4.685 1.00 0.00 C ATOM 0 HA PRO A 7 -0.648 9.069 -1.703 1.00 0.00 H new ATOM 0 HB2 PRO A 7 0.521 7.078 -3.274 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.172 6.986 -2.832 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.044 8.099 -5.372 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.235 6.913 -5.210 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.923 9.435 -5.635 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.808 8.535 -4.420 1.00 0.00 H new ATOM 107 N TYR A 8 1.882 9.081 -1.774 1.00 0.00 N ATOM 108 CA TYR A 8 3.278 9.502 -1.653 1.00 0.00 C ATOM 109 C TYR A 8 4.236 8.290 -1.601 1.00 0.00 C ATOM 110 O TYR A 8 5.262 8.317 -0.910 1.00 0.00 O ATOM 111 CB TYR A 8 3.433 10.422 -0.414 1.00 0.00 C ATOM 112 CG TYR A 8 4.823 11.022 -0.209 1.00 0.00 C ATOM 113 CD1 TYR A 8 5.558 11.549 -1.271 1.00 0.00 C ATOM 114 CD2 TYR A 8 5.396 11.045 1.055 1.00 0.00 C ATOM 115 CE1 TYR A 8 6.818 12.078 -1.076 1.00 0.00 C ATOM 116 CE2 TYR A 8 6.657 11.574 1.259 1.00 0.00 C ATOM 117 CZ TYR A 8 7.363 12.089 0.192 1.00 0.00 C ATOM 118 OH TYR A 8 8.617 12.618 0.393 1.00 0.00 O ATOM 0 H TYR A 8 1.577 8.427 -1.053 1.00 0.00 H new ATOM 0 HA TYR A 8 3.556 10.069 -2.541 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.713 11.237 -0.496 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.168 9.851 0.476 1.00 0.00 H new ATOM 0 HD1 TYR A 8 5.133 11.543 -2.264 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.847 10.643 1.894 1.00 0.00 H new ATOM 0 HE1 TYR A 8 7.374 12.481 -1.910 1.00 0.00 H new ATOM 0 HE2 TYR A 8 7.087 11.584 2.250 1.00 0.00 H new ATOM 0 HH TYR A 8 8.853 12.550 1.342 1.00 0.00 H new ATOM 128 N THR A 9 3.894 7.224 -2.347 1.00 0.00 N ATOM 129 CA THR A 9 4.717 6.000 -2.403 1.00 0.00 C ATOM 130 C THR A 9 6.148 6.315 -2.883 1.00 0.00 C ATOM 131 O THR A 9 7.121 5.784 -2.340 1.00 0.00 O ATOM 132 CB THR A 9 4.062 4.956 -3.329 1.00 0.00 C ATOM 133 OG1 THR A 9 2.672 4.860 -3.071 1.00 0.00 O ATOM 134 CG2 THR A 9 4.638 3.554 -3.187 1.00 0.00 C ATOM 0 H THR A 9 3.052 7.185 -2.921 1.00 0.00 H new ATOM 0 HA THR A 9 4.780 5.589 -1.395 1.00 0.00 H new ATOM 0 HB THR A 9 4.267 5.315 -4.338 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.531 4.532 -2.158 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.125 2.879 -3.871 1.00 0.00 H new ATOM 0 HG22 THR A 9 5.702 3.572 -3.425 1.00 0.00 H new ATOM 0 HG23 THR A 9 4.501 3.206 -2.163 1.00 0.00 H new ATOM 142 N GLY A 10 6.251 7.189 -3.899 1.00 0.00 N ATOM 143 CA GLY A 10 7.547 7.583 -4.448 1.00 0.00 C ATOM 144 C GLY A 10 8.227 6.463 -5.242 1.00 0.00 C ATOM 145 O GLY A 10 7.567 5.475 -5.581 1.00 0.00 O ATOM 0 H GLY A 10 5.451 7.631 -4.351 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.413 8.450 -5.095 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.202 7.892 -3.633 1.00 0.00 H new ATOM 149 N PRO A 11 9.555 6.574 -5.550 1.00 0.00 N ATOM 150 CA PRO A 11 10.296 5.542 -6.299 1.00 0.00 C ATOM 151 C PRO A 11 10.741 4.362 -5.411 1.00 0.00 C ATOM 152 O PRO A 11 11.619 3.578 -5.793 1.00 0.00 O ATOM 153 CB PRO A 11 11.523 6.303 -6.846 1.00 0.00 C ATOM 154 CG PRO A 11 11.393 7.718 -6.369 1.00 0.00 C ATOM 155 CD PRO A 11 10.447 7.694 -5.204 1.00 0.00 C ATOM 0 HA PRO A 11 9.679 5.088 -7.074 1.00 0.00 H new ATOM 0 HB2 PRO A 11 12.449 5.856 -6.486 1.00 0.00 H new ATOM 0 HB3 PRO A 11 11.552 6.262 -7.935 1.00 0.00 H new ATOM 0 HG2 PRO A 11 12.363 8.117 -6.072 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.013 8.361 -7.163 1.00 0.00 H new ATOM 0 HD2 PRO A 11 10.967 7.524 -4.261 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.902 8.632 -5.103 1.00 0.00 H new ATOM 163 N CYS A 12 10.124 4.252 -4.226 1.00 0.00 N ATOM 164 CA CYS A 12 10.438 3.190 -3.271 1.00 0.00 C ATOM 165 C CYS A 12 9.215 2.321 -2.972 1.00 0.00 C ATOM 166 O CYS A 12 8.224 2.786 -2.400 1.00 0.00 O ATOM 167 CB CYS A 12 11.017 3.794 -1.987 1.00 0.00 C ATOM 168 SG CYS A 12 12.653 3.145 -1.540 1.00 0.00 S ATOM 0 H CYS A 12 9.398 4.894 -3.908 1.00 0.00 H new ATOM 0 HA CYS A 12 11.188 2.539 -3.719 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.086 4.875 -2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.326 3.606 -1.165 1.00 0.00 H new ATOM 173 N LYS A 13 9.313 1.046 -3.375 1.00 0.00 N ATOM 174 CA LYS A 13 8.253 0.053 -3.180 1.00 0.00 C ATOM 175 C LYS A 13 8.887 -1.298 -2.838 1.00 0.00 C ATOM 176 O LYS A 13 9.112 -2.141 -3.718 1.00 0.00 O ATOM 177 CB LYS A 13 7.362 -0.085 -4.439 1.00 0.00 C ATOM 178 CG LYS A 13 6.571 1.171 -4.821 1.00 0.00 C ATOM 179 CD LYS A 13 7.359 2.118 -5.733 1.00 0.00 C ATOM 180 CE LYS A 13 7.346 1.667 -7.191 1.00 0.00 C ATOM 181 NZ LYS A 13 8.115 2.595 -8.067 1.00 0.00 N ATOM 0 H LYS A 13 10.137 0.675 -3.848 1.00 0.00 H new ATOM 0 HA LYS A 13 7.616 0.386 -2.361 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.993 -0.367 -5.282 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.659 -0.903 -4.279 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.649 0.875 -5.322 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.284 1.703 -3.914 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.937 3.121 -5.662 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.390 2.180 -5.384 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.768 0.665 -7.265 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.316 1.606 -7.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.082 2.253 -9.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.697 3.546 -8.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.104 2.634 -7.748 1.00 0.00 H new ATOM 195 N ALA A 14 9.214 -1.479 -1.555 1.00 0.00 N ATOM 196 CA ALA A 14 9.867 -2.703 -1.074 1.00 0.00 C ATOM 197 C ALA A 14 8.882 -3.882 -0.905 1.00 0.00 C ATOM 198 O ALA A 14 8.495 -4.501 -1.900 1.00 0.00 O ATOM 199 CB ALA A 14 10.625 -2.407 0.219 1.00 0.00 C ATOM 0 H ALA A 14 9.036 -0.789 -0.825 1.00 0.00 H new ATOM 0 HA ALA A 14 10.578 -3.024 -1.836 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.109 -3.317 0.574 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.381 -1.644 0.031 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.927 -2.048 0.976 1.00 0.00 H new ATOM 205 N ARG A 15 8.506 -4.212 0.348 1.00 0.00 N ATOM 206 CA ARG A 15 7.599 -5.340 0.619 1.00 0.00 C ATOM 207 C ARG A 15 6.550 -4.998 1.694 1.00 0.00 C ATOM 208 O ARG A 15 6.144 -5.858 2.486 1.00 0.00 O ATOM 209 CB ARG A 15 8.428 -6.598 1.022 1.00 0.00 C ATOM 210 CG ARG A 15 9.127 -6.528 2.395 1.00 0.00 C ATOM 211 CD ARG A 15 10.286 -5.526 2.425 1.00 0.00 C ATOM 212 NE ARG A 15 10.612 -5.076 3.789 1.00 0.00 N ATOM 213 CZ ARG A 15 11.281 -5.799 4.706 1.00 0.00 C ATOM 214 NH1 ARG A 15 11.727 -7.022 4.428 1.00 0.00 N ATOM 215 NH2 ARG A 15 11.502 -5.287 5.909 1.00 0.00 N ATOM 0 H ARG A 15 8.816 -3.714 1.183 1.00 0.00 H new ATOM 0 HA ARG A 15 7.046 -5.555 -0.296 1.00 0.00 H new ATOM 0 HB2 ARG A 15 7.766 -7.464 1.016 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.186 -6.771 0.258 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.396 -6.253 3.155 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.502 -7.517 2.657 1.00 0.00 H new ATOM 0 HD2 ARG A 15 11.168 -5.983 1.977 1.00 0.00 H new ATOM 0 HD3 ARG A 15 10.030 -4.661 1.813 1.00 0.00 H new ATOM 0 HE ARG A 15 10.306 -4.142 4.060 1.00 0.00 H new ATOM 0 HH11 ARG A 15 11.564 -7.427 3.506 1.00 0.00 H new ATOM 0 HH12 ARG A 15 12.232 -7.554 5.137 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.166 -4.351 6.134 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.008 -5.829 6.609 1.00 0.00 H new ATOM 229 N ILE A 16 6.116 -3.741 1.706 1.00 0.00 N ATOM 230 CA ILE A 16 5.118 -3.277 2.674 1.00 0.00 C ATOM 231 C ILE A 16 3.957 -2.586 1.930 1.00 0.00 C ATOM 232 O ILE A 16 3.681 -1.396 2.116 1.00 0.00 O ATOM 233 CB ILE A 16 5.759 -2.342 3.761 1.00 0.00 C ATOM 234 CG1 ILE A 16 6.970 -3.035 4.424 1.00 0.00 C ATOM 235 CG2 ILE A 16 4.724 -1.965 4.832 1.00 0.00 C ATOM 236 CD1 ILE A 16 7.970 -2.082 5.061 1.00 0.00 C ATOM 0 H ILE A 16 6.438 -3.023 1.057 1.00 0.00 H new ATOM 0 HA ILE A 16 4.719 -4.139 3.209 1.00 0.00 H new ATOM 0 HB ILE A 16 6.098 -1.432 3.266 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.606 -3.723 5.187 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.485 -3.634 3.674 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.189 -1.317 5.575 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.891 -1.441 4.364 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.357 -2.869 5.318 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.787 -2.653 5.502 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.367 -1.409 4.301 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.474 -1.500 5.837 1.00 0.00 H new ATOM 248 N ILE A 17 3.282 -3.373 1.083 1.00 0.00 N ATOM 249 CA ILE A 17 2.140 -2.903 0.273 1.00 0.00 C ATOM 250 C ILE A 17 0.928 -2.623 1.164 1.00 0.00 C ATOM 251 O ILE A 17 0.489 -3.462 1.955 1.00 0.00 O ATOM 252 CB ILE A 17 1.741 -3.942 -0.838 1.00 0.00 C ATOM 253 CG1 ILE A 17 2.964 -4.458 -1.619 1.00 0.00 C ATOM 254 CG2 ILE A 17 0.733 -3.352 -1.825 1.00 0.00 C ATOM 255 CD1 ILE A 17 3.661 -5.643 -0.977 1.00 0.00 C ATOM 0 H ILE A 17 3.509 -4.357 0.936 1.00 0.00 H new ATOM 0 HA ILE A 17 2.455 -1.982 -0.218 1.00 0.00 H new ATOM 0 HB ILE A 17 1.283 -4.780 -0.313 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.647 -4.739 -2.623 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.681 -3.644 -1.727 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.481 -4.099 -2.578 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.170 -3.057 -1.290 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.168 -2.479 -2.311 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.510 -5.942 -1.591 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.012 -5.364 0.016 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.962 -6.475 -0.894 1.00 0.00 H new ATOM 267 N ARG A 18 0.433 -1.413 0.996 1.00 0.00 N ATOM 268 CA ARG A 18 -0.706 -0.875 1.713 1.00 0.00 C ATOM 269 C ARG A 18 -1.718 -0.329 0.696 1.00 0.00 C ATOM 270 O ARG A 18 -1.480 -0.449 -0.509 1.00 0.00 O ATOM 271 CB ARG A 18 -0.159 0.198 2.637 1.00 0.00 C ATOM 272 CG ARG A 18 0.216 -0.338 4.010 1.00 0.00 C ATOM 273 CD ARG A 18 0.972 0.689 4.833 1.00 0.00 C ATOM 274 NE ARG A 18 1.336 0.173 6.158 1.00 0.00 N ATOM 275 CZ ARG A 18 2.006 0.866 7.090 1.00 0.00 C ATOM 276 NH1 ARG A 18 2.403 2.118 6.865 1.00 0.00 N ATOM 277 NH2 ARG A 18 2.280 0.299 8.257 1.00 0.00 N ATOM 0 H ARG A 18 0.829 -0.751 0.329 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.233 -1.623 2.306 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.719 0.653 2.178 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.903 0.986 2.751 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.687 -0.636 4.542 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.828 -1.233 3.895 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.875 0.987 4.300 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.359 1.583 4.948 1.00 0.00 H new ATOM 0 HE ARG A 18 1.059 -0.782 6.386 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.198 2.565 5.971 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.912 2.629 7.586 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.981 -0.659 8.441 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.789 0.821 8.970 1.00 0.00 H new ATOM 291 N TYR A 19 -2.860 0.228 1.139 1.00 0.00 N ATOM 292 CA TYR A 19 -3.858 0.711 0.154 1.00 0.00 C ATOM 293 C TYR A 19 -4.016 2.236 0.116 1.00 0.00 C ATOM 294 O TYR A 19 -3.773 2.924 1.104 1.00 0.00 O ATOM 295 CB TYR A 19 -5.224 0.057 0.412 1.00 0.00 C ATOM 296 CG TYR A 19 -5.306 -1.430 0.091 1.00 0.00 C ATOM 297 CD1 TYR A 19 -4.379 -2.341 0.595 1.00 0.00 C ATOM 298 CD2 TYR A 19 -6.333 -1.921 -0.702 1.00 0.00 C ATOM 299 CE1 TYR A 19 -4.479 -3.692 0.318 1.00 0.00 C ATOM 300 CE2 TYR A 19 -6.439 -3.270 -0.986 1.00 0.00 C ATOM 301 CZ TYR A 19 -5.510 -4.150 -0.473 1.00 0.00 C ATOM 302 OH TYR A 19 -5.613 -5.495 -0.752 1.00 0.00 O ATOM 0 H TYR A 19 -3.112 0.353 2.119 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.472 0.417 -0.822 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.484 0.200 1.461 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.976 0.581 -0.178 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.568 -1.985 1.213 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -7.064 -1.236 -1.105 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.753 -4.384 0.719 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.245 -3.632 -1.606 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.395 -5.652 -1.321 1.00 0.00 H new ATOM 312 N PHE A 20 -4.449 2.752 -1.053 1.00 0.00 N ATOM 313 CA PHE A 20 -4.686 4.191 -1.250 1.00 0.00 C ATOM 314 C PHE A 20 -5.919 4.365 -2.151 1.00 0.00 C ATOM 315 O PHE A 20 -6.145 3.550 -3.044 1.00 0.00 O ATOM 316 CB PHE A 20 -3.424 4.897 -1.828 1.00 0.00 C ATOM 317 CG PHE A 20 -3.419 5.144 -3.322 1.00 0.00 C ATOM 318 CD1 PHE A 20 -4.053 6.259 -3.855 1.00 0.00 C ATOM 319 CD2 PHE A 20 -2.793 4.262 -4.185 1.00 0.00 C ATOM 320 CE1 PHE A 20 -4.065 6.485 -5.215 1.00 0.00 C ATOM 321 CE2 PHE A 20 -2.799 4.485 -5.550 1.00 0.00 C ATOM 322 CZ PHE A 20 -3.438 5.598 -6.064 1.00 0.00 C ATOM 0 H PHE A 20 -4.642 2.185 -1.879 1.00 0.00 H new ATOM 0 HA PHE A 20 -4.883 4.670 -0.291 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.306 5.855 -1.322 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.550 4.295 -1.578 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.544 6.959 -3.195 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.294 3.390 -3.788 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.565 7.355 -5.614 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.305 3.791 -6.213 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.446 5.772 -7.130 1.00 0.00 H new ATOM 332 N TYR A 21 -6.714 5.411 -1.909 1.00 0.00 N ATOM 333 CA TYR A 21 -7.925 5.655 -2.705 1.00 0.00 C ATOM 334 C TYR A 21 -7.720 6.747 -3.757 1.00 0.00 C ATOM 335 O TYR A 21 -7.452 7.902 -3.407 1.00 0.00 O ATOM 336 CB TYR A 21 -9.098 6.071 -1.788 1.00 0.00 C ATOM 337 CG TYR A 21 -10.428 6.271 -2.507 1.00 0.00 C ATOM 338 CD1 TYR A 21 -11.030 5.241 -3.228 1.00 0.00 C ATOM 339 CD2 TYR A 21 -11.076 7.500 -2.459 1.00 0.00 C ATOM 340 CE1 TYR A 21 -12.236 5.436 -3.874 1.00 0.00 C ATOM 341 CE2 TYR A 21 -12.281 7.699 -3.102 1.00 0.00 C ATOM 342 CZ TYR A 21 -12.858 6.665 -3.807 1.00 0.00 C ATOM 343 OH TYR A 21 -14.059 6.860 -4.450 1.00 0.00 O ATOM 0 H TYR A 21 -6.545 6.099 -1.175 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.153 4.720 -3.217 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -9.227 5.310 -1.018 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.833 6.998 -1.279 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.547 4.277 -3.283 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -10.628 8.314 -1.908 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.690 4.629 -4.429 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -12.770 8.661 -3.053 1.00 0.00 H new ATOM 0 HH TYR A 21 -14.310 6.043 -4.929 1.00 0.00 H new ATOM 353 N ASN A 22 -7.883 6.396 -5.050 1.00 0.00 N ATOM 354 CA ASN A 22 -7.756 7.379 -6.121 1.00 0.00 C ATOM 355 C ASN A 22 -9.064 8.160 -6.203 1.00 0.00 C ATOM 356 O ASN A 22 -10.034 7.720 -6.839 1.00 0.00 O ATOM 357 CB ASN A 22 -7.475 6.734 -7.487 1.00 0.00 C ATOM 358 CG ASN A 22 -6.756 5.388 -7.430 1.00 0.00 C ATOM 359 OD1 ASN A 22 -7.204 4.458 -6.760 1.00 0.00 O ATOM 360 ND2 ASN A 22 -5.650 5.270 -8.156 1.00 0.00 N ATOM 0 H ASN A 22 -8.100 5.450 -5.364 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.910 8.025 -5.889 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -8.422 6.601 -8.011 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.876 7.424 -8.081 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.142 4.386 -8.171 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.309 6.063 -8.699 1.00 0.00 H new ATOM 367 N ALA A 23 -9.102 9.298 -5.508 1.00 0.00 N ATOM 368 CA ALA A 23 -10.299 10.139 -5.441 1.00 0.00 C ATOM 369 C ALA A 23 -10.822 10.596 -6.812 1.00 0.00 C ATOM 370 O ALA A 23 -11.948 11.100 -6.892 1.00 0.00 O ATOM 371 CB ALA A 23 -10.042 11.339 -4.541 1.00 0.00 C ATOM 0 H ALA A 23 -8.309 9.661 -4.979 1.00 0.00 H new ATOM 0 HA ALA A 23 -11.087 9.515 -5.019 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.937 11.959 -4.497 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.790 10.994 -3.538 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.215 11.924 -4.942 1.00 0.00 H new ATOM 377 N LYS A 24 -10.025 10.437 -7.888 1.00 0.00 N ATOM 378 CA LYS A 24 -10.462 10.860 -9.224 1.00 0.00 C ATOM 379 C LYS A 24 -11.066 9.684 -10.001 1.00 0.00 C ATOM 380 O LYS A 24 -12.004 9.865 -10.783 1.00 0.00 O ATOM 381 CB LYS A 24 -9.275 11.464 -9.993 1.00 0.00 C ATOM 382 CG LYS A 24 -9.669 12.307 -11.203 1.00 0.00 C ATOM 383 CD LYS A 24 -8.445 12.870 -11.913 1.00 0.00 C ATOM 384 CE LYS A 24 -8.825 13.713 -13.125 1.00 0.00 C ATOM 385 NZ LYS A 24 -9.426 12.896 -14.220 1.00 0.00 N ATOM 0 H LYS A 24 -9.092 10.026 -7.855 1.00 0.00 H new ATOM 0 HA LYS A 24 -11.236 11.619 -9.113 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.692 12.082 -9.310 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.624 10.655 -10.326 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.247 11.699 -11.899 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.314 13.125 -10.883 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.869 13.477 -11.215 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.800 12.050 -12.229 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.533 14.484 -12.820 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.939 14.224 -13.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.589 13.498 -15.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.777 12.124 -14.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.331 12.497 -13.899 1.00 0.00 H new ATOM 399 N ALA A 25 -10.512 8.484 -9.776 1.00 0.00 N ATOM 400 CA ALA A 25 -10.975 7.262 -10.442 1.00 0.00 C ATOM 401 C ALA A 25 -12.239 6.698 -9.787 1.00 0.00 C ATOM 402 O ALA A 25 -13.075 6.093 -10.465 1.00 0.00 O ATOM 403 CB ALA A 25 -9.868 6.220 -10.437 1.00 0.00 C ATOM 0 H ALA A 25 -9.736 8.335 -9.131 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.229 7.518 -11.471 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.218 5.315 -10.933 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.998 6.610 -10.966 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.593 5.987 -9.409 1.00 0.00 H new ATOM 409 N GLY A 26 -12.367 6.904 -8.469 1.00 0.00 N ATOM 410 CA GLY A 26 -13.526 6.415 -7.734 1.00 0.00 C ATOM 411 C GLY A 26 -13.260 5.107 -7.008 1.00 0.00 C ATOM 412 O GLY A 26 -14.042 4.709 -6.140 1.00 0.00 O ATOM 0 H GLY A 26 -11.684 7.403 -7.899 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -13.835 7.169 -7.011 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -14.357 6.278 -8.426 1.00 0.00 H new ATOM 416 N LEU A 27 -12.164 4.433 -7.377 1.00 0.00 N ATOM 417 CA LEU A 27 -11.793 3.154 -6.772 1.00 0.00 C ATOM 418 C LEU A 27 -10.468 3.242 -6.000 1.00 0.00 C ATOM 419 O LEU A 27 -9.744 4.250 -6.078 1.00 0.00 O ATOM 420 CB LEU A 27 -11.750 2.012 -7.841 1.00 0.00 C ATOM 421 CG LEU A 27 -11.016 2.246 -9.201 1.00 0.00 C ATOM 422 CD1 LEU A 27 -11.729 3.277 -10.070 1.00 0.00 C ATOM 423 CD2 LEU A 27 -9.547 2.629 -9.018 1.00 0.00 C ATOM 0 H LEU A 27 -11.517 4.757 -8.096 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.569 2.908 -6.047 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.291 1.143 -7.370 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -12.781 1.743 -8.070 1.00 0.00 H new ATOM 0 HG LEU A 27 -11.045 1.288 -9.719 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.182 3.406 -11.004 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.741 2.934 -10.286 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.774 4.229 -9.542 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.086 2.780 -9.994 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.481 3.550 -8.439 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.026 1.830 -8.490 1.00 0.00 H new ATOM 435 N CYS A 28 -10.162 2.168 -5.258 1.00 0.00 N ATOM 436 CA CYS A 28 -8.935 2.083 -4.468 1.00 0.00 C ATOM 437 C CYS A 28 -7.833 1.390 -5.277 1.00 0.00 C ATOM 438 O CYS A 28 -8.122 0.658 -6.230 1.00 0.00 O ATOM 439 CB CYS A 28 -9.205 1.338 -3.156 1.00 0.00 C ATOM 440 SG CYS A 28 -7.863 1.472 -1.935 1.00 0.00 S ATOM 0 H CYS A 28 -10.756 1.342 -5.192 1.00 0.00 H new ATOM 0 HA CYS A 28 -8.596 3.090 -4.225 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -10.124 1.724 -2.714 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.376 0.285 -3.378 1.00 0.00 H new ATOM 445 N GLN A 29 -6.574 1.642 -4.900 1.00 0.00 N ATOM 446 CA GLN A 29 -5.413 1.071 -5.589 1.00 0.00 C ATOM 447 C GLN A 29 -4.298 0.768 -4.583 1.00 0.00 C ATOM 448 O GLN A 29 -3.981 1.605 -3.729 1.00 0.00 O ATOM 449 CB GLN A 29 -4.910 2.059 -6.661 1.00 0.00 C ATOM 450 CG GLN A 29 -4.050 1.433 -7.753 1.00 0.00 C ATOM 451 CD GLN A 29 -3.518 2.457 -8.740 1.00 0.00 C ATOM 452 OE1 GLN A 29 -4.284 3.130 -9.432 1.00 0.00 O ATOM 453 NE2 GLN A 29 -2.198 2.578 -8.810 1.00 0.00 N ATOM 0 H GLN A 29 -6.333 2.244 -4.113 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.706 0.139 -6.072 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.771 2.538 -7.126 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.335 2.844 -6.170 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.212 0.908 -7.294 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.637 0.688 -8.290 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.601 2.000 -8.218 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -1.781 3.249 -9.455 1.00 0.00 H new ATOM 462 N THR A 30 -3.748 -0.455 -4.655 1.00 0.00 N ATOM 463 CA THR A 30 -2.700 -0.910 -3.726 1.00 0.00 C ATOM 464 C THR A 30 -1.320 -0.336 -4.058 1.00 0.00 C ATOM 465 O THR A 30 -0.931 -0.247 -5.226 1.00 0.00 O ATOM 466 CB THR A 30 -2.615 -2.443 -3.739 1.00 0.00 C ATOM 467 OG1 THR A 30 -2.404 -2.926 -5.056 1.00 0.00 O ATOM 468 CG2 THR A 30 -3.848 -3.132 -3.197 1.00 0.00 C ATOM 0 H THR A 30 -4.014 -1.151 -5.352 1.00 0.00 H new ATOM 0 HA THR A 30 -2.983 -0.547 -2.738 1.00 0.00 H new ATOM 0 HB THR A 30 -1.775 -2.679 -3.085 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.351 -3.904 -5.041 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.710 -4.212 -3.240 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.010 -2.828 -2.163 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.714 -2.853 -3.797 1.00 0.00 H new ATOM 476 N PHE A 31 -0.595 0.035 -2.996 1.00 0.00 N ATOM 477 CA PHE A 31 0.754 0.595 -3.100 1.00 0.00 C ATOM 478 C PHE A 31 1.651 -0.011 -2.006 1.00 0.00 C ATOM 479 O PHE A 31 1.146 -0.508 -1.013 1.00 0.00 O ATOM 480 CB PHE A 31 0.694 2.133 -2.985 1.00 0.00 C ATOM 481 CG PHE A 31 0.525 2.651 -1.578 1.00 0.00 C ATOM 482 CD1 PHE A 31 -0.719 2.687 -0.965 1.00 0.00 C ATOM 483 CD2 PHE A 31 1.630 3.083 -0.869 1.00 0.00 C ATOM 484 CE1 PHE A 31 -0.848 3.155 0.328 1.00 0.00 C ATOM 485 CE2 PHE A 31 1.507 3.547 0.419 1.00 0.00 C ATOM 486 CZ PHE A 31 0.266 3.585 1.021 1.00 0.00 C ATOM 0 H PHE A 31 -0.931 -0.046 -2.036 1.00 0.00 H new ATOM 0 HA PHE A 31 1.182 0.345 -4.071 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.609 2.552 -3.405 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.133 2.498 -3.594 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.592 2.347 -1.502 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.604 3.056 -1.334 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -1.820 3.185 0.797 1.00 0.00 H new ATOM 0 HE2 PHE A 31 2.380 3.881 0.959 1.00 0.00 H new ATOM 0 HZ PHE A 31 0.166 3.950 2.032 1.00 0.00 H new ATOM 496 N VAL A 32 2.967 0.050 -2.202 1.00 0.00 N ATOM 497 CA VAL A 32 3.955 -0.482 -1.257 1.00 0.00 C ATOM 498 C VAL A 32 4.506 0.644 -0.361 1.00 0.00 C ATOM 499 O VAL A 32 4.349 1.828 -0.668 1.00 0.00 O ATOM 500 CB VAL A 32 5.141 -1.163 -2.020 1.00 0.00 C ATOM 501 CG1 VAL A 32 5.945 -2.090 -1.110 1.00 0.00 C ATOM 502 CG2 VAL A 32 4.658 -1.934 -3.246 1.00 0.00 C ATOM 0 H VAL A 32 3.385 0.474 -3.030 1.00 0.00 H new ATOM 0 HA VAL A 32 3.456 -1.226 -0.636 1.00 0.00 H new ATOM 0 HB VAL A 32 5.793 -0.356 -2.354 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.758 -2.542 -1.678 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.357 -1.517 -0.280 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.294 -2.873 -0.722 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.511 -2.391 -3.747 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.960 -2.711 -2.935 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.158 -1.250 -3.932 1.00 0.00 H new ATOM 512 N TYR A 33 5.161 0.247 0.739 1.00 0.00 N ATOM 513 CA TYR A 33 5.760 1.181 1.696 1.00 0.00 C ATOM 514 C TYR A 33 7.145 0.671 2.119 1.00 0.00 C ATOM 515 O TYR A 33 7.426 -0.528 2.017 1.00 0.00 O ATOM 516 CB TYR A 33 4.841 1.341 2.927 1.00 0.00 C ATOM 517 CG TYR A 33 5.230 2.458 3.886 1.00 0.00 C ATOM 518 CD1 TYR A 33 5.171 3.797 3.504 1.00 0.00 C ATOM 519 CD2 TYR A 33 5.656 2.166 5.176 1.00 0.00 C ATOM 520 CE1 TYR A 33 5.525 4.806 4.380 1.00 0.00 C ATOM 521 CE2 TYR A 33 6.011 3.170 6.057 1.00 0.00 C ATOM 522 CZ TYR A 33 5.944 4.487 5.654 1.00 0.00 C ATOM 523 OH TYR A 33 6.297 5.488 6.529 1.00 0.00 O ATOM 0 H TYR A 33 5.289 -0.734 0.989 1.00 0.00 H new ATOM 0 HA TYR A 33 5.875 2.157 1.224 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.823 1.520 2.580 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.829 0.400 3.477 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.843 4.051 2.507 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.711 1.136 5.496 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.474 5.839 4.068 1.00 0.00 H new ATOM 0 HE2 TYR A 33 6.339 2.924 7.056 1.00 0.00 H new ATOM 0 HH TYR A 33 6.568 5.094 7.385 1.00 0.00 H new ATOM 533 N GLY A 34 7.999 1.586 2.590 1.00 0.00 N ATOM 534 CA GLY A 34 9.342 1.213 3.018 1.00 0.00 C ATOM 535 C GLY A 34 9.968 2.226 3.959 1.00 0.00 C ATOM 536 O GLY A 34 9.279 3.112 4.475 1.00 0.00 O ATOM 0 H GLY A 34 7.783 2.579 2.682 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.303 0.242 3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.978 1.099 2.140 1.00 0.00 H new ATOM 540 N GLY A 35 11.283 2.086 4.175 1.00 0.00 N ATOM 541 CA GLY A 35 12.014 2.991 5.056 1.00 0.00 C ATOM 542 C GLY A 35 12.618 4.183 4.324 1.00 0.00 C ATOM 543 O GLY A 35 13.446 4.905 4.887 1.00 0.00 O ATOM 0 H GLY A 35 11.856 1.356 3.751 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.341 3.353 5.833 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.810 2.438 5.555 1.00 0.00 H new ATOM 547 N CYS A 36 12.194 4.384 3.071 1.00 0.00 N ATOM 548 CA CYS A 36 12.675 5.490 2.239 1.00 0.00 C ATOM 549 C CYS A 36 11.746 6.704 2.306 1.00 0.00 C ATOM 550 O CYS A 36 12.215 7.846 2.264 1.00 0.00 O ATOM 551 CB CYS A 36 12.876 5.037 0.783 1.00 0.00 C ATOM 552 SG CYS A 36 12.630 3.257 0.483 1.00 0.00 S ATOM 0 H CYS A 36 11.510 3.786 2.608 1.00 0.00 H new ATOM 0 HA CYS A 36 13.641 5.797 2.641 1.00 0.00 H new ATOM 0 HB2 CYS A 36 12.188 5.595 0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 36 13.886 5.305 0.472 1.00 0.00 H new ATOM 557 N ARG A 37 10.437 6.453 2.423 1.00 0.00 N ATOM 558 CA ARG A 37 9.442 7.527 2.513 1.00 0.00 C ATOM 559 C ARG A 37 8.472 7.262 3.659 1.00 0.00 C ATOM 560 O ARG A 37 8.216 6.106 4.010 1.00 0.00 O ATOM 561 CB ARG A 37 8.675 7.683 1.192 1.00 0.00 C ATOM 562 CG ARG A 37 9.536 8.182 0.039 1.00 0.00 C ATOM 563 CD ARG A 37 8.717 8.383 -1.232 1.00 0.00 C ATOM 564 NE ARG A 37 9.528 8.864 -2.367 1.00 0.00 N ATOM 565 CZ ARG A 37 10.063 10.097 -2.474 1.00 0.00 C ATOM 566 NH1 ARG A 37 9.894 11.005 -1.517 1.00 0.00 N ATOM 567 NH2 ARG A 37 10.772 10.412 -3.549 1.00 0.00 N ATOM 0 H ARG A 37 10.042 5.513 2.458 1.00 0.00 H new ATOM 0 HA ARG A 37 9.972 8.459 2.710 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.240 6.722 0.919 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.847 8.376 1.342 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.009 9.123 0.319 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.336 7.467 -0.153 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.242 7.441 -1.505 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.918 9.097 -1.034 1.00 0.00 H new ATOM 0 HE ARG A 37 9.698 8.211 -3.132 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.352 10.774 -0.684 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.306 11.933 -1.616 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.910 9.723 -4.289 1.00 0.00 H new ATOM 0 HH22 ARG A 37 11.180 11.343 -3.636 1.00 0.00 H new ATOM 581 N ALA A 38 7.934 8.345 4.241 1.00 0.00 N ATOM 582 CA ALA A 38 6.986 8.245 5.356 1.00 0.00 C ATOM 583 C ALA A 38 5.901 9.313 5.262 1.00 0.00 C ATOM 584 O ALA A 38 6.188 10.515 5.308 1.00 0.00 O ATOM 585 CB ALA A 38 7.715 8.343 6.695 1.00 0.00 C ATOM 0 H ALA A 38 8.142 9.302 3.955 1.00 0.00 H new ATOM 0 HA ALA A 38 6.503 7.270 5.292 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.994 8.267 7.508 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.439 7.532 6.775 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.233 9.300 6.758 1.00 0.00 H new ATOM 591 N LYS A 39 4.649 8.855 5.130 1.00 0.00 N ATOM 592 CA LYS A 39 3.485 9.743 5.030 1.00 0.00 C ATOM 593 C LYS A 39 2.255 9.076 5.653 1.00 0.00 C ATOM 594 O LYS A 39 2.310 7.926 6.100 1.00 0.00 O ATOM 595 CB LYS A 39 3.241 10.138 3.546 1.00 0.00 C ATOM 596 CG LYS A 39 2.133 11.173 3.261 1.00 0.00 C ATOM 597 CD LYS A 39 2.343 12.526 3.961 1.00 0.00 C ATOM 598 CE LYS A 39 3.379 13.409 3.262 1.00 0.00 C ATOM 599 NZ LYS A 39 4.769 12.908 3.454 1.00 0.00 N ATOM 0 H LYS A 39 4.416 7.863 5.090 1.00 0.00 H new ATOM 0 HA LYS A 39 3.679 10.659 5.588 1.00 0.00 H new ATOM 0 HB2 LYS A 39 4.176 10.526 3.142 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.006 9.231 2.990 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.073 11.338 2.185 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.175 10.759 3.574 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.392 13.057 4.005 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.658 12.351 4.990 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.155 13.454 2.196 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.305 14.426 3.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 5.407 13.711 3.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.796 12.263 4.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.076 12.400 2.600 1.00 0.00 H new ATOM 613 N ARG A 40 1.165 9.841 5.710 1.00 0.00 N ATOM 614 CA ARG A 40 -0.095 9.382 6.318 1.00 0.00 C ATOM 615 C ARG A 40 -0.852 8.408 5.412 1.00 0.00 C ATOM 616 O ARG A 40 -1.258 7.340 5.879 1.00 0.00 O ATOM 617 CB ARG A 40 -1.007 10.575 6.680 1.00 0.00 C ATOM 618 CG ARG A 40 -0.415 11.556 7.697 1.00 0.00 C ATOM 619 CD ARG A 40 -0.436 11.000 9.118 1.00 0.00 C ATOM 620 NE ARG A 40 0.131 11.945 10.086 1.00 0.00 N ATOM 621 CZ ARG A 40 0.237 11.718 11.404 1.00 0.00 C ATOM 622 NH1 ARG A 40 -0.183 10.573 11.942 1.00 0.00 N ATOM 623 NH2 ARG A 40 0.768 12.646 12.188 1.00 0.00 N ATOM 0 H ARG A 40 1.125 10.791 5.340 1.00 0.00 H new ATOM 0 HA ARG A 40 0.177 8.852 7.231 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.246 11.121 5.767 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.946 10.188 7.075 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.612 11.791 7.416 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.976 12.490 7.666 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.462 10.764 9.400 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.126 10.067 9.151 1.00 0.00 H new ATOM 0 HE ARG A 40 0.469 12.840 9.731 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.593 9.851 11.349 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.094 10.419 12.946 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.093 13.526 11.788 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.851 12.480 13.191 1.00 0.00 H new ATOM 637 N ASN A 41 -1.073 8.781 4.134 1.00 0.00 N ATOM 638 CA ASN A 41 -1.821 7.943 3.174 1.00 0.00 C ATOM 639 C ASN A 41 -1.266 6.506 3.062 1.00 0.00 C ATOM 640 O ASN A 41 -0.387 6.215 2.243 1.00 0.00 O ATOM 641 CB ASN A 41 -1.848 8.630 1.785 1.00 0.00 C ATOM 642 CG ASN A 41 -2.749 7.948 0.740 1.00 0.00 C ATOM 643 OD1 ASN A 41 -3.257 6.749 1.040 1.00 0.00 O flip ATOM 644 ND2 ASN A 41 -2.963 8.492 -0.342 1.00 0.00 N flip ATOM 0 H ASN A 41 -0.742 9.662 3.742 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.837 7.847 3.556 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.180 9.660 1.912 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -0.831 8.669 1.396 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.561 9.408 -0.541 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.543 8.027 -1.041 1.00 0.00 H new ATOM 651 N ASN A 42 -1.845 5.621 3.881 1.00 0.00 N ATOM 652 CA ASN A 42 -1.511 4.193 3.910 1.00 0.00 C ATOM 653 C ASN A 42 -2.680 3.425 4.510 1.00 0.00 C ATOM 654 O ASN A 42 -2.978 3.573 5.704 1.00 0.00 O ATOM 655 CB ASN A 42 -0.266 3.874 4.736 1.00 0.00 C ATOM 656 CG ASN A 42 1.031 4.424 4.167 1.00 0.00 C ATOM 657 OD1 ASN A 42 1.888 3.531 3.684 1.00 0.00 O flip ATOM 658 ND2 ASN A 42 1.265 5.631 4.165 1.00 0.00 N flip ATOM 0 H ASN A 42 -2.569 5.880 4.551 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.307 3.900 2.880 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -0.403 4.271 5.742 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.176 2.792 4.829 1.00 0.00 H new ATOM 0 HD21 ASN A 42 0.580 6.284 4.546 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.144 5.979 3.783 1.00 0.00 H new ATOM 665 N PHE A 43 -3.386 2.664 3.680 1.00 0.00 N ATOM 666 CA PHE A 43 -4.564 1.947 4.136 1.00 0.00 C ATOM 667 C PHE A 43 -4.330 0.475 4.501 1.00 0.00 C ATOM 668 O PHE A 43 -3.194 -0.006 4.540 1.00 0.00 O ATOM 669 CB PHE A 43 -5.680 2.106 3.114 1.00 0.00 C ATOM 670 CG PHE A 43 -6.783 3.013 3.587 1.00 0.00 C ATOM 671 CD1 PHE A 43 -6.611 4.391 3.624 1.00 0.00 C ATOM 672 CD2 PHE A 43 -7.985 2.481 4.022 1.00 0.00 C ATOM 673 CE1 PHE A 43 -7.617 5.214 4.086 1.00 0.00 C ATOM 674 CE2 PHE A 43 -8.996 3.303 4.482 1.00 0.00 C ATOM 675 CZ PHE A 43 -8.811 4.669 4.514 1.00 0.00 C ATOM 0 H PHE A 43 -3.162 2.530 2.694 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.855 2.404 5.082 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.264 2.502 2.188 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.097 1.126 2.883 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -5.680 4.822 3.288 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -8.134 1.412 4.002 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -7.471 6.284 4.113 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -9.930 2.876 4.816 1.00 0.00 H new ATOM 0 HZ PHE A 43 -9.600 5.313 4.874 1.00 0.00 H new ATOM 685 N LYS A 44 -5.467 -0.213 4.680 1.00 0.00 N ATOM 686 CA LYS A 44 -5.528 -1.642 5.000 1.00 0.00 C ATOM 687 C LYS A 44 -5.875 -2.504 3.782 1.00 0.00 C ATOM 688 O LYS A 44 -5.044 -3.280 3.307 1.00 0.00 O ATOM 689 CB LYS A 44 -6.519 -1.890 6.158 1.00 0.00 C ATOM 690 CG LYS A 44 -6.023 -1.432 7.534 1.00 0.00 C ATOM 691 CD LYS A 44 -5.983 0.092 7.668 1.00 0.00 C ATOM 692 CE LYS A 44 -5.475 0.533 9.036 1.00 0.00 C ATOM 693 NZ LYS A 44 -6.421 0.182 10.134 1.00 0.00 N ATOM 0 H LYS A 44 -6.388 0.220 4.604 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.531 -1.946 5.318 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.454 -1.376 5.934 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.744 -2.956 6.204 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -6.673 -1.844 8.306 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -5.025 -1.835 7.709 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.340 0.507 6.892 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.982 0.496 7.505 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.509 0.067 9.229 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.313 1.611 9.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.082 0.590 11.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.364 0.563 9.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.478 -0.852 10.226 1.00 0.00 H new ATOM 707 N SER A 45 -7.126 -2.368 3.308 1.00 0.00 N ATOM 708 CA SER A 45 -7.642 -3.130 2.162 1.00 0.00 C ATOM 709 C SER A 45 -8.780 -2.359 1.480 1.00 0.00 C ATOM 710 O SER A 45 -9.160 -1.284 1.946 1.00 0.00 O ATOM 711 CB SER A 45 -8.139 -4.516 2.617 1.00 0.00 C ATOM 712 OG SER A 45 -7.092 -5.264 3.209 1.00 0.00 O ATOM 0 H SER A 45 -7.807 -1.725 3.711 1.00 0.00 H new ATOM 0 HA SER A 45 -6.832 -3.268 1.446 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.954 -4.397 3.331 1.00 0.00 H new ATOM 0 HB3 SER A 45 -8.541 -5.060 1.762 1.00 0.00 H new ATOM 0 HG SER A 45 -7.433 -6.138 3.491 1.00 0.00 H new ATOM 718 N ALA A 46 -9.315 -2.914 0.376 1.00 0.00 N ATOM 719 CA ALA A 46 -10.410 -2.284 -0.389 1.00 0.00 C ATOM 720 C ALA A 46 -11.657 -2.014 0.467 1.00 0.00 C ATOM 721 O ALA A 46 -12.321 -0.985 0.294 1.00 0.00 O ATOM 722 CB ALA A 46 -10.776 -3.156 -1.582 1.00 0.00 C ATOM 0 H ALA A 46 -9.004 -3.806 -0.009 1.00 0.00 H new ATOM 0 HA ALA A 46 -10.045 -1.316 -0.732 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -11.584 -2.686 -2.142 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.906 -3.272 -2.228 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -11.100 -4.136 -1.231 1.00 0.00 H new ATOM 728 N GLU A 47 -11.959 -2.942 1.392 1.00 0.00 N ATOM 729 CA GLU A 47 -13.123 -2.822 2.292 1.00 0.00 C ATOM 730 C GLU A 47 -13.036 -1.548 3.145 1.00 0.00 C ATOM 731 O GLU A 47 -13.958 -0.724 3.138 1.00 0.00 O ATOM 732 CB GLU A 47 -13.245 -4.065 3.196 1.00 0.00 C ATOM 733 CG GLU A 47 -13.580 -5.362 2.457 1.00 0.00 C ATOM 734 CD GLU A 47 -15.008 -5.409 1.931 1.00 0.00 C ATOM 735 OE1 GLU A 47 -15.360 -4.561 1.083 1.00 0.00 O ATOM 736 OE2 GLU A 47 -15.772 -6.295 2.370 1.00 0.00 O ATOM 0 H GLU A 47 -11.410 -3.789 1.537 1.00 0.00 H new ATOM 0 HA GLU A 47 -14.016 -2.754 1.671 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -12.306 -4.201 3.733 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -14.016 -3.879 3.944 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -12.890 -5.484 1.623 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -13.421 -6.205 3.129 1.00 0.00 H new ATOM 743 N ASP A 48 -11.910 -1.389 3.860 1.00 0.00 N ATOM 744 CA ASP A 48 -11.673 -0.213 4.708 1.00 0.00 C ATOM 745 C ASP A 48 -11.371 1.025 3.845 1.00 0.00 C ATOM 746 O ASP A 48 -11.726 2.151 4.216 1.00 0.00 O ATOM 747 CB ASP A 48 -10.512 -0.489 5.675 1.00 0.00 C ATOM 748 CG ASP A 48 -10.469 0.473 6.853 1.00 0.00 C ATOM 749 OD1 ASP A 48 -10.336 1.693 6.621 1.00 0.00 O ATOM 750 OD2 ASP A 48 -10.571 0.004 8.007 1.00 0.00 O ATOM 0 H ASP A 48 -11.147 -2.065 3.866 1.00 0.00 H new ATOM 0 HA ASP A 48 -12.574 -0.013 5.287 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.596 -1.509 6.050 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.571 -0.426 5.129 1.00 0.00 H new ATOM 755 N CYS A 49 -10.734 0.790 2.678 1.00 0.00 N ATOM 756 CA CYS A 49 -10.388 1.860 1.726 1.00 0.00 C ATOM 757 C CYS A 49 -11.650 2.599 1.273 1.00 0.00 C ATOM 758 O CYS A 49 -11.652 3.826 1.178 1.00 0.00 O ATOM 759 CB CYS A 49 -9.636 1.294 0.514 1.00 0.00 C ATOM 760 SG CYS A 49 -8.711 2.544 -0.435 1.00 0.00 S ATOM 0 H CYS A 49 -10.448 -0.141 2.373 1.00 0.00 H new ATOM 0 HA CYS A 49 -9.731 2.567 2.233 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -8.942 0.526 0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -10.351 0.806 -0.148 1.00 0.00 H new ATOM 765 N MET A 50 -12.726 1.832 1.029 1.00 0.00 N ATOM 766 CA MET A 50 -14.014 2.384 0.628 1.00 0.00 C ATOM 767 C MET A 50 -14.817 2.828 1.860 1.00 0.00 C ATOM 768 O MET A 50 -15.542 3.830 1.815 1.00 0.00 O ATOM 769 CB MET A 50 -14.796 1.335 -0.159 1.00 0.00 C ATOM 770 CG MET A 50 -14.281 1.109 -1.577 1.00 0.00 C ATOM 771 SD MET A 50 -15.223 -0.138 -2.489 1.00 0.00 S ATOM 772 CE MET A 50 -14.690 -1.657 -1.695 1.00 0.00 C ATOM 0 H MET A 50 -12.719 0.815 1.106 1.00 0.00 H new ATOM 0 HA MET A 50 -13.844 3.256 -0.003 1.00 0.00 H new ATOM 0 HB2 MET A 50 -14.763 0.390 0.383 1.00 0.00 H new ATOM 0 HB3 MET A 50 -15.842 1.638 -0.208 1.00 0.00 H new ATOM 0 HG2 MET A 50 -14.315 2.052 -2.123 1.00 0.00 H new ATOM 0 HG3 MET A 50 -13.235 0.804 -1.532 1.00 0.00 H new ATOM 0 HE1 MET A 50 -15.152 -2.509 -2.193 1.00 0.00 H new ATOM 0 HE2 MET A 50 -13.605 -1.741 -1.762 1.00 0.00 H new ATOM 0 HE3 MET A 50 -14.989 -1.644 -0.647 1.00 0.00 H new ATOM 782 N ARG A 51 -14.652 2.078 2.970 1.00 0.00 N ATOM 783 CA ARG A 51 -15.327 2.375 4.248 1.00 0.00 C ATOM 784 C ARG A 51 -15.040 3.821 4.692 1.00 0.00 C ATOM 785 O ARG A 51 -15.929 4.509 5.203 1.00 0.00 O ATOM 786 CB ARG A 51 -14.866 1.376 5.325 1.00 0.00 C ATOM 787 CG ARG A 51 -15.767 1.313 6.555 1.00 0.00 C ATOM 788 CD ARG A 51 -15.248 0.312 7.574 1.00 0.00 C ATOM 789 NE ARG A 51 -16.104 0.244 8.763 1.00 0.00 N ATOM 790 CZ ARG A 51 -15.883 -0.553 9.819 1.00 0.00 C ATOM 791 NH1 ARG A 51 -14.830 -1.367 9.860 1.00 0.00 N ATOM 792 NH2 ARG A 51 -16.726 -0.532 10.843 1.00 0.00 N ATOM 0 H ARG A 51 -14.051 1.255 3.004 1.00 0.00 H new ATOM 0 HA ARG A 51 -16.403 2.273 4.109 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -14.809 0.382 4.881 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -13.858 1.642 5.642 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -15.830 2.300 7.012 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -16.777 1.037 6.254 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -15.187 -0.674 7.114 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -14.236 0.588 7.871 1.00 0.00 H new ATOM 0 HE ARG A 51 -16.927 0.846 8.789 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -14.174 -1.392 9.079 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -14.679 -1.965 10.672 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -17.536 0.088 10.824 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -16.564 -1.135 11.649 1.00 0.00 H new ATOM 806 N THR A 52 -13.800 4.266 4.457 1.00 0.00 N ATOM 807 CA THR A 52 -13.378 5.625 4.788 1.00 0.00 C ATOM 808 C THR A 52 -13.394 6.494 3.517 1.00 0.00 C ATOM 809 O THR A 52 -13.918 7.611 3.527 1.00 0.00 O ATOM 810 CB THR A 52 -11.974 5.601 5.432 1.00 0.00 C ATOM 811 OG1 THR A 52 -11.906 4.609 6.441 1.00 0.00 O ATOM 812 CG2 THR A 52 -11.560 6.914 6.076 1.00 0.00 C ATOM 0 H THR A 52 -13.068 3.695 4.035 1.00 0.00 H new ATOM 0 HA THR A 52 -14.071 6.058 5.510 1.00 0.00 H new ATOM 0 HB THR A 52 -11.296 5.395 4.604 1.00 0.00 H new ATOM 0 HG1 THR A 52 -11.010 4.606 6.837 1.00 0.00 H new ATOM 0 HG21 THR A 52 -10.563 6.811 6.504 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.552 7.702 5.323 1.00 0.00 H new ATOM 0 HG23 THR A 52 -12.268 7.172 6.864 1.00 0.00 H new ATOM 820 N CYS A 53 -12.797 5.966 2.436 1.00 0.00 N ATOM 821 CA CYS A 53 -12.705 6.657 1.161 1.00 0.00 C ATOM 822 C CYS A 53 -13.471 5.936 0.032 1.00 0.00 C ATOM 823 O CYS A 53 -12.904 5.626 -1.015 1.00 0.00 O ATOM 824 CB CYS A 53 -11.230 6.821 0.782 1.00 0.00 C ATOM 825 SG CYS A 53 -10.026 6.225 2.016 1.00 0.00 S ATOM 0 H CYS A 53 -12.365 5.042 2.433 1.00 0.00 H new ATOM 0 HA CYS A 53 -13.176 7.633 1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -11.054 6.293 -0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.037 7.877 0.594 1.00 0.00 H new ATOM 830 N GLY A 54 -14.763 5.680 0.247 1.00 0.00 N ATOM 831 CA GLY A 54 -15.578 5.016 -0.766 1.00 0.00 C ATOM 832 C GLY A 54 -16.484 5.981 -1.505 1.00 0.00 C ATOM 833 O GLY A 54 -16.439 6.058 -2.737 1.00 0.00 O ATOM 0 H GLY A 54 -15.261 5.920 1.104 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -14.926 4.515 -1.481 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -16.184 4.244 -0.292 1.00 0.00 H new ATOM 837 N GLY A 55 -17.306 6.712 -0.746 1.00 0.00 N ATOM 838 CA GLY A 55 -18.226 7.676 -1.334 1.00 0.00 C ATOM 839 C GLY A 55 -19.574 7.686 -0.642 1.00 0.00 C ATOM 840 O GLY A 55 -20.607 7.474 -1.286 1.00 0.00 O ATOM 0 H GLY A 55 -17.349 6.651 0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -17.786 8.672 -1.281 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -18.365 7.444 -2.390 1.00 0.00 H new ATOM 844 N ALA A 56 -19.559 7.935 0.671 1.00 0.00 N ATOM 845 CA ALA A 56 -20.781 7.976 1.472 1.00 0.00 C ATOM 846 C ALA A 56 -21.076 9.394 1.951 1.00 0.00 C ATOM 847 O ALA A 56 -20.125 10.086 2.370 1.00 0.00 O ATOM 848 CB ALA A 56 -20.667 7.031 2.659 1.00 0.00 C ATOM 849 OXT ALA A 56 -22.255 9.801 1.901 1.00 0.00 O ATOM 0 H ALA A 56 -18.707 8.112 1.202 1.00 0.00 H new ATOM 0 HA ALA A 56 -21.609 7.652 0.842 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -21.584 7.072 3.246 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -20.511 6.014 2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -19.824 7.329 3.282 1.00 0.00 H new TER 855 ALA A 56